2-(furan-2-yl)-5-{[4-(2-phenoxyethyl)piperazin-1-yl]methyl}pyrimidine

• ChemBase ID: 691400
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(ncc(CN2CCN(CC2)CCOc2ccccc2)cn1)c1occc1
• Canonical SMILES: c1ccc(cc1)OCCN1CCN(CC1)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C21H24N4O2/c1-2-5-19(6-3-1)26-14-12-24-8-10-25(11-9-24)17-18-15-22-21(23-16-18)20-7-4-13-27-20/h1-7,13,15-16H,8-12,14,17H2
• InChIKey: YCZQGRLOQWPUQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-5-{[4-(2-phenoxyethyl)piperazin-1-yl]methyl}pyrimidine
• IUPAC Traditional name: 2-(furan-2-yl)-5-{[4-(2-phenoxyethyl)piperazin-1-yl]methyl}pyrimidine
• Synonyms: 2-(2-furyl)-5-{[4-(2-phenoxyethyl)-1-piperazinyl]methyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.64029557
• LogD (pH = 7.4): 2.3465035
• Log P: 2.8116245
• Molar Refractivity: 115.6693 cm^3
• Polarizability: 41.184963 Å^3
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.63
• LOG S: -2.24
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 7